CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190404_p7 (2532622)

Formula C₂₂H₂₇ClNO₃

MW 388.91

InChIKey NTPRCINSCCSMDO-SIEXIJQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.4472

PSA 50.97

MR 112.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.39485

PM7_Total_Energy_ev -4399.28504

PM7_Electronic_Energy_ev -36300.92827

PM7_Dipole_Debye 8.80409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.87

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 402.72

PM7_COSMO_Volue_cubic_ang 472.61

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 11.87

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 7.047260447761194

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)OC

Canonical_SMILES COc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Cl

InChI 1/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3/p+1/fC22H27ClNO3/h24H/q+1

InChI_3D 1S/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3/p+1

AuxInfo 1/1/N:19,21,20,1,2,3,4,7,8,5,6,14,15,22,16,17,9,10,12,11,13,18,27,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;;s13;s20;s21;s16s17s22;d13;s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s23;/rC:-4.6869,6.2342,0;-4.3823,4.5261,0;2.1081,-1.1661,0;.7779,-2.2801,0;-5.6765,6.0577,0;-5.3719,4.3496,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-4.0449,5.4675,0;1.1236,-1.3417,0;-6.024,5.1145,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.6528,5.7037,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.7202,6.5835,0;-1.1236,-1.3417,0;-7.0085,4.9389,0;3.0564,-3.6496,0;-4.5162,6.7041,0;-4.0596,4.1442,0;2.2789,-.6962,0;.2853,-2.3657,0;-5.9975,6.441,0;-5.5406,3.879,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.2704,6.0259,0;-8.0352,5.3816,0;-7.9749,6.0861,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5190404_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.sdf

Formula	C₂₂H₂₇ClNO₃
MW	388.91
InChIKey	NTPRCINSCCSMDO-SIEXIJQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.4472
PSA	50.97
MR	112.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.39485
PM7_Total_Energy_ev	-4399.28504
PM7_Electronic_Energy_ev	-36300.92827
PM7_Dipole_Debye	8.80409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.87
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	402.72
PM7_COSMO_Volue_cubic_ang	472.61
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	11.87
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	7.047260447761194
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Cl
InChI	1/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3/p+1/fC22H27ClNO3/h24H/q+1
InChI_3D	1S/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3/p+1
AuxInfo	1/1/N:19,21,20,1,2,3,4,7,8,5,6,14,15,22,16,17,9,10,12,11,13,18,27,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;;s13;s20;s21;s16s17s22;d13;s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s23;/rC:-4.6869,6.2342,0;-4.3823,4.5261,0;2.1081,-1.1661,0;.7779,-2.2801,0;-5.6765,6.0577,0;-5.3719,4.3496,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-4.0449,5.4675,0;1.1236,-1.3417,0;-6.024,5.1145,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.6528,5.7037,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.7202,6.5835,0;-1.1236,-1.3417,0;-7.0085,4.9389,0;3.0564,-3.6496,0;-4.5162,6.7041,0;-4.0596,4.1442,0;2.2789,-.6962,0;.2853,-2.3657,0;-5.9975,6.441,0;-5.5406,3.879,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.2704,6.0259,0;-8.0352,5.3816,0;-7.9749,6.0861,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5190404_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p7.sdf